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  • [FeIII(tmdta)]--twist-boat/half-chair conformer ratio reliably deduced from DFT-calculated Raman spectra.

[FeIII(tmdta)]--twist-boat/half-chair conformer ratio reliably deduced from DFT-calculated Raman spectra.

Chemical communications (Cambridge, England) (2007-09-27)
Roland Meier, Joachim Maigut, Bernd Kallies, Nicolai Lehnert, Florian Paulat, Frank W Heinemann, Gernot Zahn, Martin P Feth, Harald Krautscheid, Rudi van Eldik
PMID17896046
ABSTRACT

The equilibrium between the twist-boat (tb) and half-chair (hc) conformers of the central diamine chelate ring of [Fe(III)(tmdta)]- in solids and aqueous solution has been studied by Raman spectroscopy, supported by calculated Raman spectra using Density Functional Theory.